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Table 6 Second order perturbation energy for benzoisoquinolinedione

From: Synthesis, spectral characterization, and theoretical investigation of the photovoltaic properties of (E)-6-(4-(dimethylamino)phenyl)diazenyl)-2-octyl-benzoisoquinoline-1, 3-dione

Phases

Donor

Acceptor

\({{\varvec{E}}}^{(2)}\)

E(j) -E(i)

F(ij)

Gas

Ï€*C23-C30

Ï€*C23-C24

267.12

0.01

0.082

DMSO

Ï€*C26-C30

Ï€*C25-C28

178.52

0.02

0.078

ETHANOL

Ï€*C26-C30

Ï€*C25-C28

177.99

0.02

0.078

WATER

Ï€*C26-C30

Ï€*C25-C28

178.77

0.02

0.078

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BMC Chemistry

ISSN: 2661-801X

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